ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide | C21H23FN2O4

N-(2,5-Dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC21H23FN2O4
  • Average mass386.417 Da
  • Monoisotopic mass386.164185 Da
  • ChemSpider ID4997853

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Pyrrolidinecarboxamide, N-(2,5-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxo- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-1-[2-(4-fluorophényl)éthyl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-1-[2-(4-fluorphenyl)ethyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-[2-(4-Fluoro-phenyl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid (2,5-dimethoxy-phenyl)-amide
887678-35-5 [RN]
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenethyl)-5-oxo-3-pyrrolidinecarboxamide
N-(2,5-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13780808 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.2±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.85
    ACD/KOC (pH 5.5): 764.12
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.86
    ACD/KOC (pH 7.4): 764.16
    Polar Surface Area: 68 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 305.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.89E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.55
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4924
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8002  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3276
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0672
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.52E-008 Pa (4.89E-010 mm Hg)
  Log Koa (Koawin est  ): 15.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46 
       Octanol/air (Koa) model:  404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7188 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7324
      Log Koc:  3.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.906 (BCF = 8.045)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.289E+011  hours   (2.621E+010 days)
    Half-Life from Model Lake : 6.861E+012  hours   (2.859E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27e-005       1.61         1000       
   Water     20.9            4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 3.26e+003 hr

    Click to predict properties on the Chemicalize site


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